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W4-11 results

Density functional: B98

Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.

# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 h2 h -1 2 109.493 -2.38 -2.38 -2.33
2 alh3 al h -1 1 3 213.169 -2.24 -2.01 -0.81
3 alh al h -1 1 1 73.570 -1.15 -1.15 -0.46
4 sih4 si h -1 1 4 324.945 -3.15 -2.49 -1.23
5 bh3 b h -1 1 3 281.287 0.70 0.86 1.37
6 bh b h -1 1 1 84.995 -1.61 -1.61 -1.34
7 ch2-trip c h -1 1 2 190.745 -1.06 -1.02 -0.69
8 sih si h -1 1 1 73.921 -0.04 -0.04 0.51
9 si2h6 si h -1 2 6 535.885 -5.26 -3.37 3.01
10 ch3 c h -1 1 3 307.870 -1.41 -1.34 -0.82
11 ch4 c h -1 1 4 420.420 -2.75 -2.65 -1.96
12 b2h6 b h -1 2 6 607.023 -1.12 0.12 1.95
13 sih3f si h f -1 1 3 1 382.753 -5.23 -4.20 -3.09
14 ph3 p h -1 1 3 242.267 -0.01 0.15 1.33
15 c2h6 c h -1 2 6 713.080 -4.47 -3.35 -2.04
16 propane c h -1 3 8 1007.909 -7.11 -4.47 -2.50
17 ch2-sing c h -1 1 2 181.456 -2.47 -2.46 -2.10
18 ch c h -1 1 1 84.221 -0.43 -0.43 -0.23
19 h2s h s -1 2 1 183.913 -2.51 -2.47 -1.74
20 hs h s -1 1 1 87.731 -0.21 -0.21 0.15
21 c2h5f c h f -1 2 5 1 721.502 -3.94 -2.30 -1.31
22 ch3nh2 c n h -1 1 1 5 582.301 -2.06 -1.24 -0.16
23 ch3f c f h -1 1 1 3 422.959 -1.87 -1.29 -0.95
24 propene c h -1 3 6 861.578 -4.96 -3.38 -1.01
25 nh3 n h -1 1 3 298.018 -1.24 -1.22 -0.76
26 ethanol c o h -1 2 1 6 811.241 -5.80 -3.82 -2.59
27 ch3nh c n h -1 1 1 4 474.629 1.45 1.97 3.05
28 c2h4 c h -1 2 4 564.095 -3.19 -2.67 -1.28
29 methanol c o h -1 1 1 4 513.501 -3.43 -2.70 -2.07
30 hcl h cl -1 1 1 107.499 -2.28 -2.28 -1.98
31 nh2 n h -1 1 2 182.591 1.00 1.01 1.30
32 nh n h -1 1 1 83.096 1.79 1.79 1.93
33 ch2nh2 c n h -1 1 1 4 482.276 1.18 1.70 2.82
34 bhf2 b h f -1 1 1 2 410.973 -0.94 -0.29 -0.02
35 h2o h o -1 2 1 232.974 -3.52 -3.52 -3.30
36 hf h f -1 1 1 141.640 -2.85 -2.85 -2.78
37 ch2ch c h -1 2 3 446.081 -0.94 -0.63 0.62
38 oh o h -1 1 1 107.208 -0.57 -0.57 -0.47
39 propyne c h -1 3 4 705.605 -4.59 -3.87 -1.62
40 acetaldehyde c o h -1 2 1 4 677.864 -2.52 -1.34 0.08
41 allene c h -1 3 4 704.100 -1.20 -0.55 1.90
42 sif4 si f -1 1 4 577.780 -14.68 -13.27 -11.76
43 bf3 b f -1 1 3 470.973 -2.36 -1.90 -1.26
44 c2h3f c f h -1 2 1 3 573.892 -1.74 -0.90 0.33
45 oxirane c o h -1 2 1 4 651.526 -3.58 -2.42 -1.19
46 ch2f2 c f h -1 1 2 2 437.668 -1.40 -0.60 -0.33
47 alf3 al f -1 1 3 430.967 -10.85 -10.30 -8.77
48 bef2 be f -1 1 2 309.099 -1.20 -0.99 -0.48
49 ch2c c h -1 2 2 359.934 -0.93 -0.80 0.44
50 n2h4 h n -1 4 2 438.281 0.65 1.19 2.07
51 ch2nh c n h -1 1 1 3 439.441 -0.89 -0.60 0.46
52 alf al f -1 1 1 163.780 -3.32 -3.31 -2.42
53 acetic c o h -1 2 2 4 804.017 -3.55 -1.75 -0.12
54 c2h2 c h -1 2 2 405.525 -4.15 -3.96 -2.93
55 h2co h c o -1 2 1 1 374.658 -1.36 -1.09 -0.49
56 h2cn h c n -1 2 1 1 343.749 1.89 2.02 2.94
57 bf b f -1 1 1 182.517 -0.62 -0.62 -0.26
58 becl2 be cl -1 1 2 225.274 1.75 2.39 5.50
59 t-hcoh c o h -1 1 1 2 322.477 -1.05 -0.88 -0.20
60 alcl3 al cl -1 1 3 312.651 -6.79 -4.85 4.31
61 c-hcoh c o h -1 1 1 2 317.647 -0.92 -0.76 -0.07
62 alcl al cl -1 1 1 122.618 -1.87 -1.84 2.82
63 ketene c o h -1 2 1 2 533.462 1.23 1.68 3.16
64 sif si f -1 1 1 142.710 -0.85 -0.85 -0.11
65 formic c o h -1 1 2 2 501.899 -1.30 -0.64 0.19
66 hcnh c n h -1 1 1 2 336.249 1.89 2.01 2.93
67 glyoxal c o h -1 2 2 2 635.101 -1.53 -0.24 1.23
68 hcof c o f h -1 1 1 1 1 403.743 -0.22 0.21 0.80
69 nh2cl n cl h -1 1 1 2 248.059 -0.04 0.24 1.51
70 cf4 c f -1 1 4 478.760 -2.10 -1.45 -0.65
71 hccf c f h -1 2 1 1 398.472 -1.58 -1.26 -0.23
72 hcn h c n -1 1 1 1 313.418 -2.55 -2.45 -1.78
73 hnc h c n -1 1 1 1 298.203 -0.24 -0.16 0.60
74 cch c h -1 2 1 266.163 -5.37 -5.26 -4.33
75 hco h c o -1 1 1 1 279.422 1.01 1.14 1.62
76 co c o -1 1 1 259.727 -2.35 -2.35 -1.94
77 oxirene c o h -1 2 1 2 456.072 -3.51 -2.80 -1.67
78 f2co c o f -1 1 1 2 420.636 0.68 1.04 1.86
79 hocn c o n h -1 1 1 1 1 410.066 -0.99 -0.60 0.35
80 hooh h o -1 2 2 269.089 -2.33 -2.09 -1.75
81 t-n2h2 h n -1 2 2 296.534 0.21 0.33 1.10
82 hnco c o n h -1 1 1 1 1 434.737 2.99 3.29 4.37
83 c-n2h2 h n -1 2 2 291.135 0.27 0.37 1.17
84 cf2 c f -1 1 2 258.782 0.90 0.98 1.50
85 co2 c o -1 1 2 390.141 0.90 1.02 1.79
86 fccf c f -1 2 2 386.087 0.49 0.95 1.98
87 dioxirane c o h -1 1 2 2 410.029 -2.71 -2.10 -1.39
88 cf c f -1 1 1 132.721 2.70 2.70 2.98
89 ssh s h -1 2 1 165.128 0.82 1.06 4.51
90 hocl h o cl -1 1 1 1 166.229 -1.71 -1.60 -0.76
91 nccn n c -1 2 2 502.037 -0.97 -0.55 1.45
92 n2 n -1 2 228.485 -2.60 -2.60 -2.20
93 n2h n h -1 2 1 224.864 3.12 3.15 3.75
94 ocs o c s -1 1 1 1 335.747 1.47 1.66 3.74
95 sio si o -1 1 1 193.052 -4.14 -4.14 -3.01
96 clcn cl c n -1 1 1 1 285.447 -1.67 -1.28 0.51
97 hoo h o -1 1 2 175.533 2.48 2.54 2.87
98 hcno c o n h -1 1 1 1 1 364.971 2.92 3.19 4.27
99 honc c o n h -1 1 1 1 1 350.149 1.17 1.63 2.60
100 hno h n o -1 1 1 1 205.890 -1.18 -1.12 -0.68
101 hof h o f -1 1 1 1 158.653 -1.28 -1.19 -0.98
102 c-hono h n o -1 1 1 2 312.219 0.74 1.00 1.76
103 t-hono h n o -1 1 1 2 312.649 0.75 0.98 1.74
104 cs2 c s -1 1 2 280.778 0.55 0.87 4.98
105 hnnn h n -1 1 3 331.785 4.86 5.15 6.25
106 cs c s -1 1 1 172.218 -3.81 -3.81 -2.20
107 cn c n -1 1 1 181.350 -3.85 -3.85 -3.28
108 so3 s o -1 1 3 346.943 -5.79 -5.24 -2.90
109 ccl2 c cl -1 1 2 177.357 -0.06 0.19 3.55
110 bn3pi b n -1 1 1 105.815 3.94 3.94 4.71
111 so2 s o -1 1 2 260.621 -4.18 -3.99 -2.45
112 no n o -1 1 1 152.745 1.10 1.10 1.39
113 so s o -1 1 1 126.465 2.10 2.10 2.89
114 n2o n o -1 2 1 270.849 2.68 2.84 3.59
115 c-hooo h o -1 1 3 233.089 2.48 2.83 3.32
116 s2 s -1 2 104.251 1.70 1.71 4.82
117 p4 p -1 4 290.578 -8.96 -8.90 13.13
118 cl2 cl -1 2 59.750 -0.34 -0.32 1.63
119 o2 o -1 2 120.824 4.27 4.27 4.49
120 f2 f -1 2 39.042 -1.51 -1.51 -1.39
121 t-hooo h o -1 1 3 233.297 1.78 2.08 2.59
122 s2o s o -1 2 1 208.781 -3.48 -3.20 0.88
123 p2 p -1 2 117.593 -1.44 -1.44 3.12
124 clf cl f -1 1 1 62.800 -0.28 -0.27 0.17
125 no2 n o -1 1 2 227.882 4.73 4.81 5.49
126 clo cl o -1 1 1 65.447 2.19 2.19 2.84
127 s3 s -1 3 168.364 -3.00 -2.54 4.57
128 cl2o cl o -1 2 1 101.457 -0.71 -0.47 1.91
129 s4-c2v s -1 4 234.348 -5.46 -4.38 8.45
130 of o f -1 1 1 53.075 2.98 2.98 3.14
131 c2 c -1 2 147.023 -28.48 -28.48 -27.64
132 oclo o cl -1 2 1 128.120 0.51 0.72 1.99
133 f2o f o -1 2 1 93.780 1.49 1.63 1.90
134 b2 b -1 2 67.459 -6.92 -6.92 -5.26
135 fo2 f o -1 1 2 134.721 1.79 2.01 2.30
136 cloo cl o -1 1 2 126.385 3.01 3.37 4.25
137 foof f o -1 2 2 152.369 2.55 2.97 3.37
138 o3 o -1 3 147.428 -5.28 -5.21 -4.68
139 bn b n -1 1 1 105.239 -14.03 -14.03 -13.27
140 be2 be -1 2 2.669 2.74 2.95 6.44
MD -1.47 -1.11 0.34
MAD 2.68 2.47 2.57
RMSD 4.16 3.94 4.02